# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 13:56:00 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)ncc2Cl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 6TS  6TS  '[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate'  ligand  76  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6TS
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6TS  C2   C   CR6   0  -0.247   -4.2439   1.3270   0.7290
 6TS  C3   C   CR16  0   0.042   -2.8798   1.2079   0.7374
 6TS  N4   N   N     0  -0.487   -2.2539   0.0453   0.5603
 6TS  C5   C   CR6   0   0.628   -3.0372  -1.0022   0.3691
 6TS  C7   C   CR6   0   0.449   -1.1842  -2.6669   0.1455
 6TS  C8   C   CR16  0  -0.409   -0.9600  -4.0336  -0.0621
 6TS  C11  C   CR6   0   0.050    1.1997  -2.4433   0.2433
 6TS  C12  C   CSP   0   0.142    2.3608  -1.6193   0.4038
 6TS  C13  C   CSP   0   0.044    3.3407  -0.9328   0.5455
 6TS  C14  C   CH2   0  -0.629    4.5309  -0.1080   0.6803
 6TS  C15  C   CH2   0  -0.286    5.0533   0.3608  -0.6862
 6TS  C22  C   CH2   0  -0.488   10.5177   2.2143   0.5728
 6TS  C23  C   CH2   0  -0.428   11.4976   1.7267   1.6450
 6TS  C24  C   CH2   0  -0.500   12.8050   1.0918   1.1554
 6TS  C25  C   C1    0  -0.223   12.6413  -0.2728   0.5464
 6TS  C26  C   C1    0  -0.216   12.2265  -0.5050  -0.6971
 6TS  C27  C   CH2   0  -0.511   11.8296   0.5750  -1.6552
 6TS  C28  C   CH2   0  -0.454   10.3266   0.8646  -1.6132
 6TS  C31  C   CR6   0   0.643   -4.9973   0.1475   0.5184
 6TS  N32  N   NH1   0  -0.763   -6.3455   0.1985   0.4917
 6TS  C35  C   CR16  0  -0.253   -8.0363  -3.1057   0.4815
 6TS  C36  C   CR16  0  -0.275   -9.2572  -2.7585  -0.0797
 6TS  C37  C   CR16  0  -0.266   -9.4821  -1.4451  -0.4582
 6TS  C38  C   CR6   0   0.256   -8.4983  -0.4825  -0.2804
 6TS  C40  C   C     0   0.544   -9.7306   1.6291  -0.1934
 6TS  O41  O   O     0  -0.465  -10.4617   1.2620   0.7058
 6TS  C42  C   CH2   0  -0.586   -9.8696   2.9659  -0.8861
 6TS  C43  C   CH3   0  -0.660  -10.6553   3.9833  -0.0786
 6TS  N39  N   NH1   0  -0.765   -8.7165   0.8563  -0.6737
 6TS  C34  C   CR16  0  -0.302   -7.0448  -2.1562   0.6692
 6TS  C33  C   CR6   0   0.327   -7.2659  -0.8322   0.2909
 6TS  N30  N   N     0  -0.517   -4.3678  -0.9991   0.3387
 6TS  N6   N   NH1   0  -0.773   -2.4924  -2.2425   0.1770
 6TS  C9   C   CR16  0  -0.084    0.3355  -4.5057  -0.1017
 6TS  N10  N   N     0  -0.433    1.4134  -3.7447   0.0458
 6TS  N16  N   NH1   0  -0.664    6.2473   1.1575  -0.5803
 6TS  C17  C   C     0   0.750    7.4661   0.5999  -0.4400
 6TS  O18  O   O     0  -0.520    7.6740  -0.5977  -0.4296
 6TS  O19  O   O2    0  -0.504    8.4098   1.5363  -0.3240
 6TS  C20  C   CH1   0   0.073    9.7870   1.1168  -0.2084
 6TS  C29  C   CR16  0  -0.380   -0.0607  -1.8535   0.3013
 6TS  CL1  CL  CL    0  -0.106   -5.0127   2.8541   0.9578
 6TS  H44  H   HCR6  0   0.295   -2.2572   2.0810   0.8950
 6TS  H46  H   HCR6  0   0.286   -1.7875  -4.7202  -0.1888
 6TS  H49  H   HCH2  0   0.277    4.3063   0.7593   1.3061
 6TS  H48  H   HCH2  0   0.278    5.3082  -0.6796   1.1928
 6TS  H50  H   HCH2  0   0.254    5.2446  -0.5024  -1.3230
 6TS  H51  H   HCH2  0   0.266    4.2927   0.9625  -1.1814
 6TS  H54  H   HCH2  0   0.232   11.0288   2.8984  -0.1130
 6TS  H56  H   HCH2  0   0.234   11.7605   2.5922   2.2586
 6TS  H55  H   HCH2  0   0.224   10.9808   1.0303   2.3130
 6TS  H58  H   HCH2  0   0.235   13.2836   1.7752   0.4469
 6TS  H57  H   HCH2  0   0.241   13.4854   1.0187   2.0060
 6TS  H59  H   H     0   0.234   12.8517  -1.1217   1.1895
 6TS  H60  H   H     0   0.234   12.1055  -1.5317  -1.0291
 6TS  H61  H   HCH2  0   0.235   12.3799   1.4919  -1.4329
 6TS  H62  H   HCH2  0   0.250   12.0962   0.2952  -2.6763
 6TS  H64  H   HCH2  0   0.235   10.1232   1.7414  -2.2350
 6TS  H63  H   HCH2  0   0.236    9.7811   0.0266  -2.0547
 6TS  H66  H   HNH1  0   0.397   -6.7517   1.1223   0.5316
 6TS  H68  H   HCR6  0   0.263   -7.8479  -4.1275   0.7833
 6TS  H69  H   HCR6  0   0.261  -10.0262  -3.5045  -0.2273
 6TS  H70  H   HCR6  0   0.268  -10.4210  -1.1614  -0.9147
 6TS  H72  H   HCH2  0   0.258   -8.8815   3.3570  -1.1410
 6TS  H75  H   HCH2  0   0.279  -10.3667   2.7793  -1.8438
 6TS  H74  H   HCH3  0   0.231  -10.1578   4.2186   0.8620
 6TS  H73  H   HCH3  0   0.237  -10.7547   4.9102  -0.6420
 6TS  H1   H   HCH3  0   0.231  -11.6572   3.6248   0.1512
 6TS  H71  H   HNH1  0   0.413   -8.1737   1.2151  -1.4464
 6TS  H67  H   HCR6  0   0.280   -6.1072  -2.4449   1.1159
 6TS  H45  H   HNH1  0   0.417   -3.1859  -2.9641   0.0460
 6TS  H47  H   HCR6  0   0.269    0.5106  -5.5636  -0.2609
 6TS  H52  H   HNH1  0   0.402    6.1540   2.1579  -0.5111
 6TS  H21  H   HCH1  0   0.238    9.8143   0.1895   0.3683
 6TS  H65  H   HCR6  0   0.301   -0.1527  -0.7928   0.4622
 6TS  H53  H   HCH2  0   0.253    9.7655   2.8157   1.0879

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6TS  O18  C17  double    1.216  0.020  1.216
 6TS  C14  C13  single    1.454  0.020  1.454
 6TS  C14  C15  single    1.536  0.020  1.536
 6TS  C13  C12  triple    1.205  0.020  1.205
 6TS  C27  C28  single    1.531  0.020  1.531
 6TS  C27  C26  single    1.497  0.020  1.497
 6TS  C17  N16  single    1.348  0.020  1.348
 6TS  C17  O19  single    1.334  0.020  1.334
 6TS  C15  N16  single    1.439  0.020  1.439
 6TS  N10  C9   aromatic  1.328  0.020  1.328
 6TS  N10  C11  aromatic  1.334  0.020  1.334
 6TS  C12  C11  single    1.433  0.020  1.433
 6TS  C28  C20  single    1.526  0.020  1.526
 6TS  C20  O19  single    1.444  0.020  1.444
 6TS  C20  C22  single    1.533  0.020  1.533
 6TS  C9   C8   aromatic  1.379  0.020  1.379
 6TS  C11  C29  aromatic  1.393  0.020  1.393
 6TS  C26  C25  double    1.331  0.020  1.331
 6TS  C22  C23  single    1.532  0.020  1.532
 6TS  C8   C7   aromatic  1.400  0.020  1.400
 6TS  C29  C7   aromatic  1.396  0.020  1.396
 6TS  C7   N6   single    1.376  0.020  1.376
 6TS  C25  C24  single    1.503  0.020  1.503
 6TS  N6   C5   single    1.368  0.020  1.368
 6TS  C24  C23  single    1.534  0.020  1.534
 6TS  N39  C38  single    1.412  0.020  1.412
 6TS  N39  C40  single    1.362  0.020  1.362
 6TS  C42  C43  single    1.518  0.020  1.518
 6TS  C42  C40  single    1.512  0.020  1.512
 6TS  C37  C38  aromatic  1.388  0.020  1.388
 6TS  C37  C36  aromatic  1.385  0.020  1.385
 6TS  C5   N30  aromatic  1.331  0.020  1.331
 6TS  C5   N4   aromatic  1.322  0.020  1.322
 6TS  C38  C33  aromatic  1.403  0.020  1.403
 6TS  C36  C35  aromatic  1.388  0.020  1.388
 6TS  N30  C31  aromatic  1.320  0.020  1.320
 6TS  C40  O41  double    1.216  0.020  1.216
 6TS  N4   C3   aromatic  1.332  0.020  1.332
 6TS  C33  N32  single    1.396  0.020  1.396
 6TS  C33  C34  aromatic  1.395  0.020  1.395
 6TS  C35  C34  aromatic  1.386  0.020  1.386
 6TS  C31  N32  single    1.349  0.020  1.349
 6TS  C31  C2   aromatic  1.415  0.020  1.415
 6TS  C3   C2   aromatic  1.369  0.020  1.369
 6TS  C2   CL1  single    1.725  0.020  1.725
 6TS  C3   H44  single    0.930  0.020  1.080
 6TS  C8   H46  single    0.930  0.020  1.080
 6TS  C14  H49  single    0.970  0.020  1.090
 6TS  C14  H48  single    0.970  0.020  1.090
 6TS  C15  H50  single    0.970  0.020  1.090
 6TS  C15  H51  single    0.970  0.020  1.090
 6TS  C22  H53  single    0.970  0.020  1.090
 6TS  C22  H54  single    0.970  0.020  1.090
 6TS  C23  H56  single    0.970  0.020  1.090
 6TS  C23  H55  single    0.970  0.020  1.090
 6TS  C24  H58  single    0.970  0.020  1.090
 6TS  C24  H57  single    0.970  0.020  1.090
 6TS  C25  H59  single    0.930  0.020  1.080
 6TS  C26  H60  single    0.930  0.020  1.080
 6TS  C27  H61  single    0.970  0.020  1.090
 6TS  C27  H62  single    0.970  0.020  1.090
 6TS  C28  H64  single    0.970  0.020  1.090
 6TS  C28  H63  single    0.970  0.020  1.090
 6TS  N32  H66  single    0.860  0.020  1.020
 6TS  C35  H68  single    0.930  0.020  1.080
 6TS  C36  H69  single    0.930  0.020  1.080
 6TS  C37  H70  single    0.930  0.020  1.080
 6TS  C42  H72  single    0.970  0.020  1.090
 6TS  C42  H75  single    0.970  0.020  1.090
 6TS  C43  H74  single    0.970  0.020  1.090
 6TS  C43  H73  single    0.970  0.020  1.090
 6TS  C43  H1   single    0.970  0.020  1.090
 6TS  N39  H71  single    0.860  0.020  1.020
 6TS  C34  H67  single    0.930  0.020  1.080
 6TS  N6   H45  single    0.860  0.020  1.020
 6TS  C9   H47  single    0.930  0.020  1.080
 6TS  N16  H52  single    0.860  0.020  1.020
 6TS  C20  H21  single    0.970  0.020  1.090
 6TS  C29  H65  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 6TS  CL1  C2   C31  121.35  3.000
 6TS  CL1  C2   C3   121.34  3.000
 6TS  C31  C2   C3   117.30  3.000
 6TS  H44  C3   N4   116.90  3.000
 6TS  H44  C3   C2   120.20  3.000
 6TS  N4   C3   C2   122.90  3.000
 6TS  C5   N4   C3   115.62  3.000
 6TS  N6   C5   N30  113.39  3.000
 6TS  N30  C5   N4   126.43  3.000
 6TS  N6   C5   N4   120.18  3.000
 6TS  C29  C7   N6   125.67  3.000
 6TS  N6   C7   C8   117.18  3.000
 6TS  C29  C7   C8   117.16  3.000
 6TS  H46  C8   C9   119.83  3.000
 6TS  H46  C8   C7   120.93  3.000
 6TS  C9   C8   C7   119.25  3.000
 6TS  C29  C11  N10  124.36  3.000
 6TS  C29  C11  C12  119.02  3.000
 6TS  N10  C11  C12  116.61  3.000
 6TS  C13  C12  C11  180.00  3.000
 6TS  C14  C13  C12  180.00  3.000
 6TS  H48  C14  H49  107.03  3.000
 6TS  H48  C14  C15  109.58  3.000
 6TS  H49  C14  C15  109.70  3.000
 6TS  H48  C14  C13  109.21  3.000
 6TS  H49  C14  C13  109.57  3.000
 6TS  C15  C14  C13  111.65  3.000
 6TS  H51  C15  H50  107.13  3.000
 6TS  H51  C15  N16  107.88  3.000
 6TS  H50  C15  N16  109.62  3.000
 6TS  H51  C15  C14  109.61  3.000
 6TS  H50  C15  C14  109.74  3.000
 6TS  N16  C15  C14  112.68  3.000
 6TS  H54  C22  H53  105.83  3.000
 6TS  H54  C22  C20  110.52  3.000
 6TS  H53  C22  C20  107.84  3.000
 6TS  H54  C22  C23  109.79  3.000
 6TS  H53  C22  C23  106.60  3.000
 6TS  C20  C22  C23  115.70  3.000
 6TS  H55  C23  H56  105.95  3.000
 6TS  H55  C23  C24  109.51  3.000
 6TS  H56  C23  C24  107.58  3.000
 6TS  H55  C23  C22  109.12  3.000
 6TS  H56  C23  C22  107.14  3.000
 6TS  C24  C23  C22  116.97  3.000
 6TS  H57  C24  H58  105.88  3.000
 6TS  H57  C24  C25  108.83  3.000
 6TS  H58  C24  C25  110.62  3.000
 6TS  H57  C24  C23  108.07  3.000
 6TS  H58  C24  C23  108.72  3.000
 6TS  C25  C24  C23  114.35  3.000
 6TS  H59  C25  C26  118.51  3.000
 6TS  H59  C25  C24  116.66  3.000
 6TS  C26  C25  C24  124.80  3.000
 6TS  H60  C26  C27  117.18  3.000
 6TS  H60  C26  C25  119.03  3.000
 6TS  C27  C26  C25  123.67  3.000
 6TS  H62  C27  H61  106.40  3.000
 6TS  H62  C27  C28  108.29  3.000
 6TS  H61  C27  C28  109.28  3.000
 6TS  H62  C27  C26  110.42  3.000
 6TS  H61  C27  C26  109.98  3.000
 6TS  C28  C27  C26  112.28  3.000
 6TS  H63  C28  H64  106.99  3.000
 6TS  H63  C28  C20  108.79  3.000
 6TS  H64  C28  C20  108.97  3.000
 6TS  H63  C28  C27  109.50  3.000
 6TS  H64  C28  C27  108.57  3.000
 6TS  C20  C28  C27  113.80  3.000
 6TS  N30  C31  N32  120.43  3.000
 6TS  N32  C31  C2   120.22  3.000
 6TS  N30  C31  C2   119.35  3.000
 6TS  H66  N32  C33  114.57  3.000
 6TS  H66  N32  C31  115.82  3.000
 6TS  C33  N32  C31  129.31  3.000
 6TS  H68  C35  C34  119.00  3.000
 6TS  H68  C35  C36  120.15  3.000
 6TS  C34  C35  C36  120.85  3.000
 6TS  H69  C36  C37  120.08  3.000
 6TS  H69  C36  C35  120.54  3.000
 6TS  C37  C36  C35  119.37  3.000
 6TS  H70  C37  C38  119.17  3.000
 6TS  H70  C37  C36  120.32  3.000
 6TS  C38  C37  C36  120.50  3.000
 6TS  C33  C38  N39  119.04  3.000
 6TS  C33  C38  C37  120.14  3.000
 6TS  N39  C38  C37  120.82  3.000
 6TS  N39  C40  C42  114.10  3.000
 6TS  C42  C40  O41  123.41  3.000
 6TS  N39  C40  O41  122.49  3.000
 6TS  H75  C42  H72  105.52  3.000
 6TS  H75  C42  C43  110.15  3.000
 6TS  H72  C42  C43  110.62  3.000
 6TS  H75  C42  C40  106.96  3.000
 6TS  H72  C42  C40  109.89  3.000
 6TS  C43  C42  C40  113.35  3.000
 6TS  H1   C43  H73  107.78  3.000
 6TS  H1   C43  H74  108.00  3.000
 6TS  H73  C43  H74  107.72  3.000
 6TS  H1   C43  C42  111.59  3.000
 6TS  H73  C43  C42  110.03  3.000
 6TS  H74  C43  C42  111.57  3.000
 6TS  H71  N39  C40  117.91  3.000
 6TS  H71  N39  C38  117.82  3.000
 6TS  C40  N39  C38  123.68  3.000
 6TS  H67  C34  C33  120.30  3.000
 6TS  H67  C34  C35  119.67  3.000
 6TS  C33  C34  C35  120.02  3.000
 6TS  C34  C33  C38  119.11  3.000
 6TS  C34  C33  N32  123.87  3.000
 6TS  C38  C33  N32  116.98  3.000
 6TS  C31  N30  C5   118.40  3.000
 6TS  H45  N6   C7   115.45  3.000
 6TS  H45  N6   C5   113.12  3.000
 6TS  C7   N6   C5   131.42  3.000
 6TS  H47  C9   N10  116.39  3.000
 6TS  H47  C9   C8   119.33  3.000
 6TS  N10  C9   C8   124.28  3.000
 6TS  C9   N10  C11  116.47  3.000
 6TS  H52  N16  C17  119.19  3.000
 6TS  H52  N16  C15  118.55  3.000
 6TS  C17  N16  C15  121.93  3.000
 6TS  O19  C17  O18  124.73  3.000
 6TS  O19  C17  N16  110.99  3.000
 6TS  O18  C17  N16  124.28  3.000
 6TS  C20  O19  C17  118.52  3.000
 6TS  H21  C20  O19  108.22  3.000
 6TS  H21  C20  C28  109.70  3.000
 6TS  O19  C20  C28  108.15  3.000
 6TS  H21  C20  C22  109.08  3.000
 6TS  O19  C20  C22  106.70  3.000
 6TS  C28  C20  C22  114.78  3.000
 6TS  H65  C29  C11  120.04  3.000
 6TS  H65  C29  C7   121.47  3.000
 6TS  C11  C29  C7   118.49  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6TS  CONST_01  C5   N30  C31  C2      0.00   0.0  0
 6TS  CONST_02  C5   N4   C3   C2      0.00   0.0  0
 6TS  CONST_03  N30  C5   N4   C3      0.00   0.0  0
 6TS  CONST_04  N30  C31  C2   C3      0.00   0.0  0
 6TS  CONST_05  C31  N30  C5   N4      0.00   0.0  0
 6TS  CONST_06  C31  C2   C3   N4      0.00   0.0  0
 6TS  CONST_07  N10  C9   C8   C7      0.00   0.0  0
 6TS  CONST_08  N10  C11  C29  C7      0.00   0.0  0
 6TS  CONST_09  C11  N10  C9   C8      0.00   0.0  0
 6TS  CONST_10  C11  C29  C7   C8      0.00   0.0  0
 6TS  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 6TS  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 6TS  CONST_13  C33  C38  C37  C36     0.00   0.0  0
 6TS  CONST_14  C33  C34  C35  C36     0.00   0.0  0
 6TS  CONST_15  C34  C33  C38  C37     0.00   0.0  0
 6TS  CONST_16  C34  C35  C36  C37     0.00   0.0  0
 6TS  CONST_17  C29  C11  N10  C9      0.00   0.0  0
 6TS  CONST_18  C29  C7   C8   C9      0.00   0.0  0
 6TS  CONST_19  N6   C5   N4   C3    180.00   0.0  0
 6TS  CONST_20  N32  C31  C2   C3    180.00   0.0  0
 6TS  CONST_21  CL1  C2   C3   N4    180.00   0.0  0
 6TS  CONST_22  N32  C31  N30  C5    180.00   0.0  0
 6TS  CONST_23  C12  C11  C29  C7    180.00   0.0  0
 6TS  CONST_24  N6   C7   C29  C11   180.00   0.0  0
 6TS  CONST_25  C9   N10  C11  C12   180.00   0.0  0
 6TS  CONST_26  N6   C5   N30  C31   180.00   0.0  0
 6TS  CONST_27  C37  C38  C33  N32   180.00   0.0  0
 6TS  CONST_28  C35  C34  C33  N32   180.00   0.0  0
 6TS  CONST_29  N39  C38  C37  C36   180.00   0.0  0
 6TS  CONST_30  C34  C33  C38  N39   180.00   0.0  0
 6TS  CONST_31  CL1  C2   C31  N30   180.00   0.0  0
 6TS  CONST_32  C9   C8   C7   N6    180.00   0.0  0
 6TS  CONST_33  H44  C3   N4   C5    180.00   0.0  0
 6TS  CONST_34  H47  C9   C8   C7    180.00   0.0  0
 6TS  CONST_35  H65  C29  C7   C8    180.00   0.0  0
 6TS  CONST_36  H70  C37  C36  C35   180.00   0.0  0
 6TS  CONST_37  H67  C34  C35  C36   180.00   0.0  0
 6TS  CONST_38  H68  C35  C36  C37   180.00   0.0  0
 6TS  CONST_39  H69  C36  C37  C38   180.00   0.0  0
 6TS  CONST_40  H46  C8   C9   N10   180.00   0.0  0
 6TS  CONST_44  C42  C40  N39  C38   180.00   0.0  0
 6TS  CONST_45  O41  C40  N39  C38     0.00   0.0  0
 6TS  Var_01    C33  N32  C31  C2    179.49  30.0  2
 6TS  Var_02    C7   N6   C5   N4      0.45  30.0  1
 6TS  Var_03    C8   C7   N6   C5    179.29  30.0  3
 6TS  Var_04    C38  C33  N32  C31  -151.83  30.0  3
 6TS  Var_05    C15  C14  C13  C12    14.89  30.0  1
 6TS  Var_06    N16  C15  C14  C13  -178.84  30.0  3
 6TS  Var_07    C17  N16  C15  C14    81.53  30.0  3
 6TS  Var_08    O18  C17  N16  C15     2.23  30.0  2
 6TS  Var_09    C43  C42  C40  O41    19.90  30.0  2
 6TS  Var_10    H74  C43  C42  C40    62.65  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6TS  chir_01  C20  C28  O19  C22  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6TS  plan-1  C2   0.020
 6TS  plan-1  C3   0.020
 6TS  plan-1  N4   0.020
 6TS  plan-1  C5   0.020
 6TS  plan-1  C31  0.020
 6TS  plan-1  N32  0.020
 6TS  plan-1  N30  0.020
 6TS  plan-1  N6   0.020
 6TS  plan-1  CL1  0.020
 6TS  plan-1  H44  0.020
 6TS  plan-2  N32  0.020
 6TS  plan-2  C35  0.020
 6TS  plan-2  C36  0.020
 6TS  plan-2  C37  0.020
 6TS  plan-2  C38  0.020
 6TS  plan-2  N39  0.020
 6TS  plan-2  C34  0.020
 6TS  plan-2  C33  0.020
 6TS  plan-2  H68  0.020
 6TS  plan-2  H69  0.020
 6TS  plan-2  H70  0.020
 6TS  plan-2  H67  0.020
 6TS  plan-3  C7   0.020
 6TS  plan-3  C8   0.020
 6TS  plan-3  C11  0.020
 6TS  plan-3  C12  0.020
 6TS  plan-3  C13  0.020
 6TS  plan-3  N6   0.020
 6TS  plan-3  C9   0.020
 6TS  plan-3  N10  0.020
 6TS  plan-3  C29  0.020
 6TS  plan-3  H46  0.020
 6TS  plan-3  H47  0.020
 6TS  plan-3  H65  0.020
 6TS  plan-4  C38  0.020
 6TS  plan-4  C40  0.020
 6TS  plan-4  O41  0.020
 6TS  plan-4  C42  0.020
 6TS  plan-4  N39  0.020
 6TS  plan-4  H71  0.020
 6TS  plan-5  N16  0.020
 6TS  plan-5  C17  0.020
 6TS  plan-5  O18  0.020
 6TS  plan-5  O19  0.020

